# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 11:27:49 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 5-azanyl-1-phenyl-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1cnn(c2ccccc2)c1N
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 M2B  M2B  5-azanyl-1-phenyl-pyrazole-4-carboxamide  ligand  25  15  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M2B
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 M2B  N1   N  NH2   0  -0.823   4.3757   0.5847  -0.0256
 M2B  C2   C  C     0   0.485   3.3504  -0.2711   0.1272
 M2B  O3   O  O     0  -0.513   3.5286  -1.4558   0.4189
 M2B  C4   C  CR5   0  -0.335   2.0108   0.2719  -0.0585
 M2B  C5   C  CR15  0  -0.051   1.5695   1.5812  -0.3576
 M2B  N6   N  N     0  -0.288   0.2691   1.6679  -0.3996
 M2B  N7   N  NR5   0  -0.451  -0.1803   0.4122  -0.1411
 M2B  C8   C  CR5   0   0.608   0.8300  -0.4584   0.0842
 M2B  N9   N  NH2   0  -0.846   0.6476  -1.7723   0.3509
 M2B  C10  C  CR6   0   0.318  -1.5690   0.1674  -0.0903
 M2B  C11  C  CR16  0  -0.299  -2.1115  -0.9445  -0.7250
 M2B  C12  C  CR16  0  -0.249  -3.4803  -1.1662  -0.6629
 M2B  C13  C  CR16  0  -0.254  -4.3068  -0.2759   0.0076
 M2B  C14  C  CR16  0  -0.252  -3.7583   0.8424   0.6233
 M2B  C15  C  CR16  0  -0.280  -2.3907   1.0646   0.5834
 M2B  H1   H  HNH2  0   0.406   4.2507   1.5452  -0.2921
 M2B  H2   H  HNH2  0   0.402   5.3218   0.2543   0.0663
 M2B  H3   H  HCR5  0   0.266   2.1666   2.4622  -0.5458
 M2B  H4   H  HNH2  0   0.403   1.4812  -2.2392   0.6738
 M2B  H5   H  HNH2  0   0.400  -0.1949  -2.0413   0.8356
 M2B  H6   H  HCR6  0   0.283  -1.4788  -1.6273  -1.2765
 M2B  H7   H  HCR6  0   0.267  -3.9003  -2.0335  -1.1548
 M2B  H8   H  HCR6  0   0.263  -5.3740  -0.4499   0.0475
 M2B  H9   H  HCR6  0   0.266  -4.3961   1.5426   1.1465
 M2B  H10  H  HCR6  0   0.272  -1.9615   1.9296   1.0704

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 M2B  N1   C2   single    1.344  0.020  1.344
 M2B  O3   C2   double    1.233  0.020  1.233
 M2B  C2   C4   single    1.457  0.020  1.457
 M2B  C4   C5   aromatic  1.414  0.020  1.414
 M2B  C4   C8   aromatic  1.396  0.020  1.396
 M2B  N9   C8   single    1.353  0.020  1.353
 M2B  C5   N6   aromatic  1.304  0.020  1.304
 M2B  C8   N7   aromatic  1.352  0.020  1.352
 M2B  N6   N7   aromatic  1.359  0.020  1.359
 M2B  N7   C10  single    1.411  0.020  1.411
 M2B  C11  C10  aromatic  1.391  0.020  1.391
 M2B  C11  C12  aromatic  1.388  0.020  1.388
 M2B  C10  C15  aromatic  1.391  0.020  1.391
 M2B  C12  C13  aromatic  1.388  0.020  1.388
 M2B  C15  C14  aromatic  1.386  0.020  1.386
 M2B  C13  C14  aromatic  1.389  0.020  1.389
 M2B  N1   H1   single    0.860  0.020  1.020
 M2B  N1   H2   single    0.860  0.020  1.020
 M2B  C5   H3   single    0.930  0.020  1.080
 M2B  N9   H4   single    0.890  0.020  1.040
 M2B  N9   H5   single    0.890  0.020  1.040
 M2B  C11  H6   single    0.930  0.020  1.080
 M2B  C12  H7   single    0.930  0.020  1.080
 M2B  C13  H8   single    0.930  0.020  1.080
 M2B  C14  H9   single    0.930  0.020  1.080
 M2B  C15  H10  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 M2B  H2   N1   H1   117.08  3.000
 M2B  H2   N1   C2   119.84  3.000
 M2B  H1   N1   C2   122.96  3.000
 M2B  C4   C2   O3   121.40  3.000
 M2B  C4   C2   N1   116.70  3.000
 M2B  O3   C2   N1   121.89  3.000
 M2B  C8   C4   C5   104.01  3.000
 M2B  C8   C4   C2   124.73  3.000
 M2B  C5   C4   C2   131.23  3.000
 M2B  H3   C5   N6   119.41  3.000
 M2B  H3   C5   C4   128.27  3.000
 M2B  N6   C5   C4   112.32  3.000
 M2B  N7   N6   C5   105.20  3.000
 M2B  C10  N7   C8   128.13  3.000
 M2B  C10  N7   N6   119.52  3.000
 M2B  C8   N7   N6   112.31  3.000
 M2B  N9   C8   N7   123.86  3.000
 M2B  N7   C8   C4   106.15  3.000
 M2B  N9   C8   C4   129.96  3.000
 M2B  H5   N9   H4   114.40  3.000
 M2B  H5   N9   C8   117.80  3.000
 M2B  H4   N9   C8   113.66  3.000
 M2B  C15  C10  C11  120.43  3.000
 M2B  C15  C10  N7   119.15  3.000
 M2B  C11  C10  N7   120.41  3.000
 M2B  H6   C11  C12  119.91  3.000
 M2B  H6   C11  C10  120.61  3.000
 M2B  C12  C11  C10  119.47  3.000
 M2B  H7   C12  C13  120.19  3.000
 M2B  H7   C12  C11  119.37  3.000
 M2B  C13  C12  C11  120.44  3.000
 M2B  H8   C13  C14  120.16  3.000
 M2B  H8   C13  C12  120.14  3.000
 M2B  C14  C13  C12  119.70  3.000
 M2B  H9   C14  C15  119.46  3.000
 M2B  H9   C14  C13  120.16  3.000
 M2B  C15  C14  C13  120.38  3.000
 M2B  H10  C15  C14  120.45  3.000
 M2B  H10  C15  C10  119.98  3.000
 M2B  C14  C15  C10  119.57  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 M2B  CONST_01  N7   N6   C5   C4     0.00   0.0  0
 M2B  CONST_02  N6   N7   C8   C4     0.00   0.0  0
 M2B  CONST_03  C10  N7   C8   C4   180.00   0.0  0
 M2B  CONST_04  N7   C8   C4   C5     0.00   0.0  0
 M2B  CONST_05  C8   N7   N6   C5     0.00   0.0  0
 M2B  CONST_06  C10  N7   N6   C5   180.00   0.0  0
 M2B  CONST_07  C8   C4   C5   N6     0.00   0.0  0
 M2B  CONST_10  C12  C11  C10  N7   180.00   0.0  0
 M2B  CONST_11  C14  C15  C10  N7   180.00   0.0  0
 M2B  CONST_14  C13  C12  C11  C10    0.00   0.0  0
 M2B  CONST_15  C13  C14  C15  C10    0.00   0.0  0
 M2B  CONST_16  C14  C15  C10  C11    0.00   0.0  0
 M2B  CONST_17  C14  C13  C12  C11    0.00   0.0  0
 M2B  CONST_18  C15  C10  C11  C12    0.00   0.0  0
 M2B  CONST_19  C15  C14  C13  C12    0.00   0.0  0
 M2B  CONST_20  N6   C5   C4   C2   180.00   0.0  0
 M2B  CONST_21  N7   C8   C4   C2   180.00   0.0  0
 M2B  CONST_22  N9   C8   C4   C5   180.00   0.0  0
 M2B  CONST_23  N9   C8   N7   N6   180.00   0.0  0
 M2B  CONST_24  C10  N7   C8   N9     0.00   0.0  0
 M2B  CONST_25  H3   C5   N6   N7   180.00   0.0  0
 M2B  CONST_26  H6   C11  C10  N7     0.00   0.0  0
 M2B  CONST_27  H10  C15  C10  N7     0.00   0.0  0
 M2B  CONST_28  H7   C12  C11  C10  180.00   0.0  0
 M2B  CONST_29  H9   C14  C15  C10  180.00   0.0  0
 M2B  CONST_30  H8   C13  C12  C11  180.00   0.0  0
 M2B  CONST_31  H4   N9   C8   C4     0.00   0.0  0
 M2B  CONST_33  H1   N1   C2   C4     0.00   0.0  0
 M2B  CONST_34  H2   N1   C2   C4   180.00   0.0  0
 M2B  Var_01    C5   C4   C2   N1    -1.27  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 M2B  plan-1  C2   0.020
 M2B  plan-1  C4   0.020
 M2B  plan-1  C5   0.020
 M2B  plan-1  N6   0.020
 M2B  plan-1  N7   0.020
 M2B  plan-1  C8   0.020
 M2B  plan-1  N9   0.020
 M2B  plan-1  C10  0.020
 M2B  plan-1  H3   0.020
 M2B  plan-2  N7   0.020
 M2B  plan-2  C10  0.020
 M2B  plan-2  C11  0.020
 M2B  plan-2  C12  0.020
 M2B  plan-2  C13  0.020
 M2B  plan-2  C14  0.020
 M2B  plan-2  C15  0.020
 M2B  plan-2  H6   0.020
 M2B  plan-2  H7   0.020
 M2B  plan-2  H8   0.020
 M2B  plan-2  H9   0.020
 M2B  plan-2  H10  0.020
 M2B  plan-3  N1   0.020
 M2B  plan-3  C2   0.020
 M2B  plan-3  O3   0.020
 M2B  plan-3  C4   0.020
 M2B  plan-3  H1   0.020
 M2B  plan-3  H2   0.020
 M2B  plan-4  C8   0.020
 M2B  plan-4  N9   0.020
 M2B  plan-4  H4   0.020
 M2B  plan-4  H5   0.020

